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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -115.649895 |
| Energy at 298.15K | |
| HF Energy | -115.099111 |
| Nuclear repulsion energy | 40.451737 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3882 | 3749 | ||||
| 2 | A' | 3145 | 3037 | ||||
| 3 | A' | 3028 | 2923 | ||||
| 4 | A' | 1528 | 1475 | ||||
| 5 | A' | 1492 | 1441 | ||||
| 6 | A' | 1390 | 1342 | ||||
| 7 | A' | 1098 | 1060 | ||||
| 8 | A' | 1069 | 1032 | ||||
| 9 | A" | 3086 | 2979 | ||||
| 10 | A" | 1516 | 1464 | ||||
| 11 | A" | 1187 | 1146 | ||||
| 12 | A" | 297 | 287 |
| A | B | C |
|---|---|---|
| 4.31455 | 0.83282 | 0.80383 |
Point Group is Cs